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{
"id": "mp-570187",
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"structure_string": "Tb10 Bi2 Au4\n1.0\n-3.739206 3.739206 8.773038\n3.739206 -3.739206 8.773038\n3.739206 3.739206 -8.773038\nTb Bi Au\n10 2 4\ndirect\n0.500628 0.328074 0.500000 Tb\n0.828074 0.000628 0.500000 Tb\n0.671926 0.171926 0.172554 Tb\n0.999372 0.499372 0.827446 Tb\n0.328074 0.828074 0.827446 Tb\n0.171926 0.999372 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.499372 0.671926 0.500000 Tb\n0.000628 0.500628 0.172554 Tb\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.000000 Bi\n0.250000 0.250000 0.000000 Bi\n0.626625 0.873375 0.500000 Au\n0.873375 0.373375 0.246750 Au\n0.126625 0.626625 0.753250 Au\n0.373375 0.126625 0.500000 Au\n",
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{
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"structure_string": "Mn6 Sn2 O16\n1.0\n2.913208 -5.045825 0.000000\n2.913208 5.045825 0.000000\n0.000000 0.000000 9.430786\nMn Sn O\n6 2 16\ndirect\n0.167706 0.832294 0.213409 Mn\n0.167706 0.335413 0.213409 Mn\n0.664587 0.832294 0.213409 Mn\n0.335413 0.167706 0.713409 Mn\n0.832294 0.664587 0.713409 Mn\n0.832294 0.167706 0.713409 Mn\n0.333333 0.666667 0.493370 Sn\n0.666667 0.333333 0.993370 Sn\n0.158696 0.841304 0.604393 O\n0.034364 0.517182 0.329550 O\n0.333333 0.666667 0.108818 O\n0.000000 0.000000 0.313612 O\n0.000000 0.000000 0.813612 O\n0.158696 0.317392 0.604393 O\n0.482818 0.965636 0.329550 O\n0.482818 0.517182 0.329550 O\n0.317392 0.158696 0.104393 O\n0.682608 0.841304 0.604393 O\n0.517182 0.482818 0.829550 O\n0.517182 0.034364 0.829550 O\n0.666667 0.333333 0.608818 O\n0.841304 0.682608 0.104393 O\n0.965636 0.482818 0.829550 O\n0.841304 0.158696 0.104393 O\n",
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{
"id": "mp-669355",
"created_at": "2022-09-04T14:39:39.971111Z",
"structure_string": "Fe8 Mo16 C4\n1.0\n0.000000 5.668159 5.668159\n5.668159 0.000000 5.668159\n5.668159 5.668159 0.000000\nFe Mo C\n8 16 4\ndirect\n0.506155 0.831282 0.831282 Fe\n0.418718 0.418718 0.418718 Fe\n0.743845 0.418718 0.418718 Fe\n0.831282 0.831282 0.506155 Fe\n0.418718 0.743845 0.418718 Fe\n0.831282 0.506155 0.831282 Fe\n0.418718 0.418718 0.743845 Fe\n0.831282 0.831282 0.831282 Fe\n0.625000 0.625000 0.125000 Mo\n0.811170 0.811170 0.188830 Mo\n0.811170 0.188830 0.811170 Mo\n0.061170 0.061170 0.438830 Mo\n0.811170 0.188830 0.188830 Mo\n0.438830 0.438830 0.061170 Mo\n0.061170 0.438830 0.061170 Mo\n0.188830 0.811170 0.811170 Mo\n0.438830 0.061170 0.438830 Mo\n0.625000 0.625000 0.625000 Mo\n0.188830 0.811170 0.188830 Mo\n0.188830 0.188830 0.811170 Mo\n0.625000 0.125000 0.625000 Mo\n0.438830 0.061170 0.061170 Mo\n0.061170 0.438830 0.438830 Mo\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.125000 C\n0.125000 0.125000 0.125000 C\n0.125000 0.125000 0.625000 C\n0.125000 0.625000 0.125000 C\n",
"nsites": 28,
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"density": 9.254552731671097,
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"volume": 364.21352454146034,
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"formula_full": "Fe8 Mo16 C4",
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{
"id": "mp-1516990",
"created_at": "2022-09-04T14:39:24.461392Z",
"structure_string": "Sr4 Pr2 Bi2 O12\n1.0\n6.029224 -0.004086 0.017556\n0.003472 6.205137 -0.004305\n0.038966 0.005017 8.655469\nSr Pr Bi O\n4 2 2 12\ndirect\n0.512870 0.548484 0.251063 Sr\n0.987114 0.048473 0.248934 Sr\n0.487130 0.451516 0.748937 Sr\n0.012886 0.951527 0.751066 Sr\n0.500000 0.000000 0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.183291 0.212679 0.942917 O\n0.316701 0.712676 0.557068 O\n0.816709 0.787321 0.057083 O\n0.683299 0.287324 0.442932 O\n0.286804 0.689535 0.945413 O\n0.213244 0.189490 0.554611 O\n0.713196 0.310465 0.054587 O\n0.786756 0.810510 0.445389 O\n0.395494 0.957375 0.264010 O\n0.104481 0.457351 0.235965 O\n0.604506 0.042625 0.735990 O\n0.895519 0.542649 0.764035 O\n",
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"density": 6.370296867401786,
"density_atomic": 0.0617635071872279,
"volume": 323.81580824697414,
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"formula_full": "Sr4 Pr2 Bi2 O12",
"formula_reduced": "Sr2PrBiO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:25.343000Z",
"spacegroup": 14
},
{
"id": "mp-1080834",
"created_at": "2022-09-04T14:39:46.701041Z",
"structure_string": "Na5 As4\n1.0\n2.329294 5.255126 0.000000\n-2.329294 5.255126 0.000000\n0.000000 3.268659 9.109127\nNa As\n5 4\ndirect\n0.099578 0.099578 0.614883 Na\n0.900422 0.900422 0.385117 Na\n0.754898 0.754898 0.835221 Na\n0.245102 0.245102 0.164779 Na\n0.000000 0.000000 0.000000 Na\n0.456496 0.456496 0.827877 As\n0.543504 0.543504 0.172123 As\n0.392584 0.392584 0.605795 As\n0.607416 0.607416 0.394205 As\n",
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"volume": 223.0047913395987,
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"formula_full": "Na5 As4",
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"spacegroup": 12
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{
"id": "mp-653811",
"created_at": "2022-09-04T14:39:29.540820Z",
"structure_string": "Sr2 Nd1 Cu3 Pb2 O8\n1.0\n3.867156 0.000000 0.000000\n0.000000 3.867156 0.000000\n0.000000 0.000000 16.050677\nSr Nd Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.222619 Sr\n0.000000 0.000000 0.777381 Sr\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.891166 Cu\n0.500000 0.500000 0.108834 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.612912 Pb\n0.500000 0.500000 0.387088 Pb\n0.000000 0.000000 0.615923 O\n0.000000 0.500000 0.097830 O\n0.500000 0.000000 0.902170 O\n0.500000 0.500000 0.251597 O\n0.000000 0.500000 0.902170 O\n0.500000 0.000000 0.097830 O\n0.000000 0.000000 0.384077 O\n0.500000 0.500000 0.748403 O\n",
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"density": 7.281162693711185,
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"formula_full": "Sr2 Nd1 Cu3 Pb2 O8",
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{
"id": "mp-1187071",
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"structure_string": "Sm1 Eu1 Zn2\n1.0\n0.000000 3.708703 3.708703\n3.708703 0.000000 3.708703\n3.708703 3.708703 0.000000\nSm Eu Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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{
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"structure_string": "Ce8 Fe2 Se12 O2\n1.0\n4.747201 -8.222393 0.000000\n4.747201 8.222393 0.000000\n0.000000 0.000000 7.071912\nCe Fe Se O\n8 2 12 2\ndirect\n0.197363 0.802637 0.842659 Ce\n0.802637 0.197363 0.342659 Ce\n0.394725 0.197363 0.342659 Ce\n0.802637 0.605275 0.342659 Ce\n0.605275 0.802637 0.842659 Ce\n0.333333 0.666667 0.285445 Ce\n0.666667 0.333333 0.785445 Ce\n0.197363 0.394725 0.842659 Ce\n0.000000 0.000000 0.500202 Fe\n0.000000 0.000000 0.000202 Fe\n0.128993 0.257987 0.235758 Se\n0.871007 0.742013 0.735758 Se\n0.257987 0.128993 0.735758 Se\n0.059890 0.529945 0.555962 Se\n0.128993 0.871007 0.235758 Se\n0.529945 0.059890 0.055962 Se\n0.529945 0.470055 0.055962 Se\n0.940110 0.470055 0.055962 Se\n0.470055 0.940110 0.555962 Se\n0.742013 0.871007 0.235758 Se\n0.470055 0.529945 0.555962 Se\n0.871007 0.128993 0.735758 Se\n0.333333 0.666667 0.952195 O\n0.666667 0.333333 0.452195 O\n",
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{
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"structure_string": "Mo2 P2 Cl18\n1.0\n7.233560 0.000000 0.000000\n-0.922905 9.252029 0.000000\n-1.090458 -1.988794 9.571882\nMo P Cl\n2 2 18\ndirect\n0.888834 0.369509 0.329741 Mo\n0.111166 0.630491 0.670260 Mo\n0.546804 0.189071 0.778991 P\n0.453196 0.810929 0.221009 P\n0.653261 0.893403 0.128767 Cl\n0.346739 0.106597 0.871233 Cl\n0.205456 0.484223 0.452064 Cl\n0.794544 0.515777 0.547936 Cl\n0.081438 0.830795 0.557631 Cl\n0.918562 0.169205 0.442369 Cl\n0.992450 0.763335 0.865181 Cl\n0.007550 0.236665 0.134819 Cl\n0.122813 0.424444 0.778898 Cl\n0.877187 0.575556 0.221102 Cl\n0.426008 0.714426 0.756825 Cl\n0.573992 0.285574 0.243175 Cl\n0.444448 0.199828 0.589008 Cl\n0.555552 0.800172 0.410992 Cl\n0.745509 0.059371 0.771261 Cl\n0.254491 0.940629 0.228739 Cl\n0.651378 0.385529 0.883554 Cl\n0.348622 0.614471 0.116446 Cl\n",
"nsites": 22,
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{
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"structure_string": "Li8 Mn8 P12 O48\n1.0\n8.533096 0.000000 0.000000\n0.000000 8.872094 0.000000\n0.000000 0.000000 11.986584\nLi Mn P O\n8 8 12 48\ndirect\n0.217500 0.722153 0.181225 Li\n0.217500 0.777847 0.818775 Li\n0.282500 0.222153 0.318775 Li\n0.282500 0.277847 0.681225 Li\n0.717500 0.722153 0.318775 Li\n0.717500 0.777847 0.681225 Li\n0.782500 0.222153 0.181225 Li\n0.782500 0.277847 0.818775 Li\n0.249520 0.963618 0.613911 Mn\n0.249520 0.536382 0.386089 Mn\n0.250480 0.036382 0.113911 Mn\n0.250480 0.463618 0.886089 Mn\n0.749520 0.536382 0.113911 Mn\n0.749520 0.963618 0.886089 Mn\n0.750480 0.036382 0.386089 Mn\n0.750480 0.463618 0.613911 Mn\n0.033291 0.250000 0.500000 P\n0.466709 0.750000 0.000000 P\n0.533291 0.250000 0.000000 P\n0.966709 0.750000 0.500000 P\n0.104545 0.395964 0.147476 P\n0.104545 0.104036 0.852524 P\n0.395455 0.604036 0.647476 P\n0.395455 0.895964 0.352524 P\n0.604545 0.104036 0.647476 P\n0.604545 0.395964 0.352524 P\n0.895455 0.604036 0.852524 P\n0.895455 0.895964 0.147476 P\n0.060719 0.641576 0.425527 O\n0.060719 0.858424 0.574473 O\n0.077587 0.897781 0.157382 O\n0.077587 0.602219 0.842618 O\n0.139949 0.165111 0.583618 O\n0.139949 0.334889 0.416382 O\n0.154729 0.438416 0.028963 O\n0.154729 0.061584 0.971037 O\n0.156511 0.236022 0.181752 O\n0.156511 0.263978 0.818248 O\n0.176885 0.517607 0.226090 O\n0.176885 0.982393 0.773910 O\n0.323115 0.017607 0.273910 O\n0.323115 0.482393 0.726090 O\n0.343489 0.763978 0.681752 O\n0.343489 0.736022 0.318248 O\n0.345271 0.561584 0.528963 O\n0.345271 0.938416 0.471037 O\n0.360051 0.834889 0.083618 O\n0.360051 0.665111 0.916382 O\n0.422413 0.102219 0.657382 O\n0.422413 0.397781 0.342618 O\n0.439281 0.141576 0.074473 O\n0.439281 0.358424 0.925527 O\n0.560719 0.641576 0.074473 O\n0.560719 0.858424 0.925527 O\n0.577587 0.602219 0.657382 O\n0.577587 0.897781 0.342618 O\n0.639949 0.334889 0.083618 O\n0.639949 0.165111 0.916382 O\n0.654729 0.061584 0.528963 O\n0.654729 0.438416 0.471037 O\n0.656511 0.236022 0.318248 O\n0.656511 0.263978 0.681752 O\n0.676885 0.517607 0.273910 O\n0.676885 0.982393 0.726090 O\n0.823115 0.017607 0.226090 O\n0.823115 0.482393 0.773910 O\n0.843489 0.736022 0.181752 O\n0.843489 0.763978 0.818248 O\n0.845271 0.561584 0.971037 O\n0.845271 0.938416 0.028963 O\n0.860051 0.665111 0.583618 O\n0.860051 0.834889 0.416382 O\n0.922413 0.102219 0.842618 O\n0.922413 0.397781 0.157382 O\n0.939281 0.141576 0.425527 O\n0.939281 0.358424 0.574473 O\n",
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"elements": [
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],
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"density": 2.991272371675751,
"density_atomic": 0.08375011131640063,
"volume": 907.4614804137825,
"volume_molar": 7.1906062754339235,
"formula_full": "Li8 Mn8 P12 O48",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -578.91015642,
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"updated_at": "2021-11-28T01:34:25.351000Z",
"spacegroup": 60
},
{
"id": "mp-851402",
"created_at": "2022-09-04T14:39:11.752063Z",
"structure_string": "Na4 P4 H24 O22 F4\n1.0\n2.701752 9.657324 0.000000\n-2.701752 9.657324 0.000000\n0.000000 4.334047 12.051528\nNa P H O F\n4 4 24 22 4\ndirect\n0.895767 0.062803 0.879271 Na\n0.937197 0.104233 0.620729 Na\n0.104233 0.937197 0.120729 Na\n0.062803 0.895767 0.379271 Na\n0.995288 0.680184 0.779474 P\n0.319816 0.004712 0.720526 P\n0.004713 0.319816 0.220526 P\n0.680184 0.995287 0.279474 P\n0.268498 0.271231 0.810564 H\n0.728769 0.731502 0.689436 H\n0.731502 0.728769 0.189436 H\n0.271231 0.268498 0.310564 H\n0.449682 0.251555 0.937253 H\n0.748445 0.550318 0.562747 H\n0.550318 0.748445 0.062747 H\n0.251555 0.449682 0.437253 H\n0.569238 0.126482 0.050396 H\n0.873518 0.430762 0.449604 H\n0.430762 0.873518 0.949604 H\n0.126482 0.569238 0.550396 H\n0.558882 0.278435 0.513746 H\n0.721565 0.441118 0.986254 H\n0.441118 0.721565 0.486254 H\n0.278435 0.558882 0.013746 H\n0.766757 0.010799 0.584339 H\n0.989201 0.233243 0.915661 H\n0.233243 0.989201 0.415661 H\n0.010799 0.766757 0.084339 H\n0.425215 0.493834 0.755969 H\n0.506166 0.574785 0.744031 H\n0.574785 0.506166 0.244031 H\n0.493834 0.425215 0.255969 H\n0.028265 0.804732 0.766545 O\n0.195268 0.971735 0.733455 O\n0.971735 0.195268 0.233455 O\n0.804732 0.028265 0.266545 O\n0.893121 0.729023 0.685096 O\n0.270977 0.106879 0.814904 O\n0.106879 0.270977 0.314904 O\n0.729023 0.893121 0.185096 O\n0.256756 0.380759 0.815062 O\n0.619241 0.743244 0.684938 O\n0.743244 0.619241 0.184938 O\n0.380759 0.256756 0.315062 O\n0.523524 0.238273 0.982703 O\n0.761727 0.476476 0.517297 O\n0.476476 0.761727 0.017297 O\n0.238273 0.523524 0.482703 O\n0.738698 0.129356 0.532773 O\n0.870644 0.261302 0.967227 O\n0.261302 0.870644 0.467227 O\n0.129356 0.738698 0.032773 O\n0.580513 0.419487 0.750000 O\n0.419487 0.580513 0.250000 O\n0.798370 0.776205 0.886703 F\n0.223795 0.201630 0.613297 F\n0.201630 0.223795 0.113297 F\n0.776205 0.798370 0.386703 F\n",
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},
{
"id": "mp-1246249",
"created_at": "2022-09-04T14:39:32.167603Z",
"structure_string": "Mn2 Cd9 N8\n1.0\n9.376244 -0.245018 -0.321981\n1.258143 4.452900 0.000000\n1.720115 -0.486010 7.207793\nMn Cd N\n2 9 8\ndirect\n0.413564 0.793218 0.772433 Mn\n0.586436 0.206782 0.227567 Mn\n0.000000 0.500000 0.500000 Cd\n0.084343 0.957829 0.797727 Cd\n0.915657 0.042171 0.202273 Cd\n0.680103 0.659948 0.413365 Cd\n0.319897 0.340052 0.586635 Cd\n0.796446 0.601776 0.941854 Cd\n0.203554 0.398224 0.058146 Cd\n0.404307 0.797846 0.237485 Cd\n0.595693 0.202154 0.762515 Cd\n0.285657 0.857171 0.987830 N\n0.714343 0.142829 0.012170 N\n0.326006 0.836997 0.579757 N\n0.673994 0.163003 0.420243 N\n0.612158 0.693921 0.742194 N\n0.387842 0.306079 0.257806 N\n0.958568 0.520716 0.229536 N\n0.041432 0.479284 0.770464 N\n",
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"formula_full": "Mn2 Cd9 N8",
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}
]
}